3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C35H48N2O8 — CID 99570619

About 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 99570619) has the molecular formula C35H48N2O8 and a molecular weight of 624.78 g/mol. Its IUPAC name is 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 99570619
• Molecular Formula: C35H48N2O8
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.34
• IUPAC Name: 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C35H48N2O8/c1-21-31(40)28(38)16-30(44-21)45-24-3-10-33(20-37-18-22-7-13-36-14-8-22)26-4-9-32(2)25(23-15-29(39)43-19-23)6-12-35(32,42)27(26)5-11-34(33,41)17-24/h7-8,13-15,20-21,24-28,30-31,38,40-42H,3-6,9-12,16-19H2,1-2H3/b37-20+/t21-,24-,25-,26+,27-,28-,30+,31-,32-,33+,34+,35-/m1/s1
• InChIKey: INXTZNZYPHZPHA-WLNBTTKWSA-N
• XLogP: 3.25
• TPSA: 150.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 99570619) is 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is INXTZNZYPHZPHA-WLNBTTKWSA-N. The full InChI is InChI=1S/C35H48N2O8/c1-21-31(40)28(38)16-30(44-21)45-24-3-10-33(20-37-18-22-7-13-36-14-8-22)26-4-9-32(2)25(23-15-29(39)43-19-23)6-12-35(32,42)27(26)5-11-34(33,41)17-24/h7-8,13-15,20-21,24-28,30-31,38,40-42H,3-6,9-12,16-19H2,1-2H3/b37-20+/t21-,24-,25-,26+,27-,28-,30+,31-,32-,33+,34+,35-/m1/s1.

What are the key properties of 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 624.78 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-10-(pyridin-4-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 99570619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).